1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase编号: 754730
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: N1(C(=O)COc2c(OC)cccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)COc1ccccc1OC
• InChI: InChI=1S/C25H33N3O5/c1-31-23-4-2-3-5-24(23)33-19-25(30)28-13-15-32-22-7-6-20(16-21(22)18-28)17-27-10-8-26(9-11-27)12-14-29/h2-7,16,29H,8-15,17-19H2,1H3
• InChIKey: KLRQKQTZPWEHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxyphenoxy)ethanone
• 别名: 2-[4-({4-[(2-methoxyphenoxy)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinyl]ethanol

理论计算性质

Provided by Chembridge

• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -0.83

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.544141
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.25624
• LogD (pH = 7.4): 0.5139376
• Log P: 1.2699873
• 摩尔折射率: 126.6765 cm^3
• 极化性: 49.31494 Å^3
• 极化表面积: 74.71 Å^2